2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane

C17H19Cl2F3OS — CID 162537751

IUPAC2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane
SMILESCC1(C)C(Cl)(Cl)C(C)(C)C12OC(c1ccccc1)(C(F)(F)F)CS2
InChIInChI=1S/C17H19Cl2F3OS/c1-12(2)15(18,19)13(3,4)16(12)23-14(10-24-16,17(20,21)22)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyBGHUJSGSZAVGHW-UHFFFAOYSA-N
MW399.31 g/mol
LogP6.14
Rot. Bonds1

About 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane

2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane (PubChem CID 162537751) has the molecular formula C17H19Cl2F3OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane.

Molecular Properties

Compound Name2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane
PubChem CID162537751
Molecular FormulaC17H19Cl2F3OS
Molecular Weight399.31 g/mol
Exact Mass398.05
IUPAC Name2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane
SMILESCC1(C)C(Cl)(Cl)C(C)(C)C12OC(c1ccccc1)(C(F)(F)F)CS2
InChIInChI=1S/C17H19Cl2F3OS/c1-12(2)15(18,19)13(3,4)16(12)23-14(10-24-16,17(20,21)22)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyBGHUJSGSZAVGHW-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane?
The IUPAC name of 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane (CID 162537751) is 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane.
What is the SMILES notation for 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane?
The canonical SMILES for 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane is CC1(C)C(Cl)(Cl)C(C)(C)C12OC(c1ccccc1)(C(F)(F)F)CS2.
What is the InChIKey of 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane?
The InChIKey is BGHUJSGSZAVGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F3OS/c1-12(2)15(18,19)13(3,4)16(12)23-14(10-24-16,17(20,21)22)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3.
What are the key properties of 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane?
2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane has a molecular weight of 399.31 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1,1,3,3-tetramethyl-6-phenyl-6-(trifluoromethyl)-5-oxa-8-thiaspiro[3.4]octane is sourced from PubChem (CID 162537751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).